mbuild_polybuild.aa_functional_groups.ester.Ester.get_boundingbox

Ester.get_boundingbox(pad_box=None)

Compute the bounding box of the compound.

Compute and store the rectangular bounding box of the Compound.

Parameters:

pad_box (Sequence, optional, default=None) – Pad all lengths or a list of lengths by a specified amount in nm. Acceptable values are:

• A single float: apply this pad value to all 3 box lengths.

• A sequence of length 1: apply this pad value to all 3 box lengths.

• A sequence of length 3: apply these pad values to the a, b, c box lengths.

Returns:

The bounding box for this Compound.

Return type:

mb.Box

Notes

Triclinic bounding boxes are supported, but only for Compounds that are generated from mb.Lattice’s and the resulting mb.Lattice.populate method